tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C30H31ClFN3O4S — CID 134609042

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609042) has the molecular formula C30H31ClFN3O4S and a molecular weight of 584.11 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609042
• Molecular Formula: C30H31ClFN3O4S
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.17
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2)c1ccc(F)cc1
• InChI: InChI=1S/C30H31ClFN3O4S/c1-18(20-7-12-23(32)13-8-20)33-27(36)21-9-14-26-25(15-21)35(16-19-5-10-22(31)11-6-19)28(37)24(17-40-26)34-29(38)39-30(2,3)4/h5-15,18,24H,16-17H2,1-4H3,(H,33,36)(H,34,38)/t18?,24-/m0/s1
• InChIKey: PPOVONBSTYGRMF-LUTIACGYSA-N
• XLogP: 6.50
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134609042) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2)c1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is PPOVONBSTYGRMF-LUTIACGYSA-N. The full InChI is InChI=1S/C30H31ClFN3O4S/c1-18(20-7-12-23(32)13-8-20)33-27(36)21-9-14-26-25(15-21)35(16-19-5-10-22(31)11-6-19)28(37)24(17-40-26)34-29(38)39-30(2,3)4/h5-15,18,24H,16-17H2,1-4H3,(H,33,36)(H,34,38)/t18?,24-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 584.11 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).